5-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 683012
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(COc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H22FN3O4/c1-22-18(25)14(10-21-19(22)26)8-17(24)23-7-3-4-13(11-23)12-27-16-6-2-5-15(20)9-16/h2,5-6,9-10,13H,3-4,7-8,11-12H2,1H3,(H,21,26)
• InChIKey: PSDSRYPCTMZLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8257387
• LogD (pH = 7.4): 0.82544434
• Log P: 0.8257426
• 摩尔折射率: 96.0249 cm^3
• 极化性: 36.63911 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.04
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5